Počet záznamů: 1  

Complexation of the cesium cation with lithium ionophore VIII: extraction and DFT study

  1. 1. 0421967 - UOCHB-X 2014 RIV HU eng J - Článek v odborném periodiku
    Makrlík, E. - Novák, Vít - Vaňura, P. - Bouř, Petr
    Complexation of the cesium cation with lithium ionophore VIII: extraction and DFT study.
    Journal of Radioanalytical and Nuclear Chemistry. Roč. 298, č. 3 (2013), s. 2065-2068. ISSN 0236-5731
    Institucionální podpora: RVO:61388963
    Klíčová slova: cesium cation * lithium ionophore VIII * complexation * extraction and stability constants * water-nitrobenzene system * DFT calculations * structures
    Kód oboru RIV: CB - Analytická chemie, separace
    Impakt faktor: 1.415, rok: 2013

    From extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Cs+(aq) + 1 center dot Na (+) (nb) = 1 center dot Cs+(nb) + Na+(aq) taking place in the two-phase water-nitrobenzene system (1 = lithium ionophore VIII; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K (ex) (Cs+, 1 center dot Na+) = -0.5 +/- A 0.1. Further, the stability constant of the 1 center dot Cs+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 A degrees C: log beta (nb) (1 center dot Cs+) = 4.8 +/- A 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1 center dot Cs+ was derived. In the resulting complex, the "central" cation Cs+ is bound by six bond interactions to the corresponding six oxygen atoms of the parent ligand 1.
    Trvalý link: http://hdl.handle.net/11104/0228272